1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione

C25H24N2O4 — CID 155526437

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
SMILESCOc1ccc2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)ccc2c1
InChIInChI=1S/C25H24N2O4/c1-17-16-26(24(29)18-6-4-3-5-7-18)12-13-27(17)25(30)23(28)21-9-8-20-15-22(31-2)11-10-19(20)14-21/h3-11,14-15,17H,12-13,16H2,1-2H3/t17-/m1/s1
InChIKeyFLNRTLVNYFPZTA-QGZVFWFLSA-N
MW416.48 g/mol
LogP3.40
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione (PubChem CID 155526437) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
PubChem CID155526437
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
SMILESCOc1ccc2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)ccc2c1
InChIInChI=1S/C25H24N2O4/c1-17-16-26(24(29)18-6-4-3-5-7-18)12-13-27(17)25(30)23(28)21-9-8-20-15-22(31-2)11-10-19(20)14-21/h3-11,14-15,17H,12-13,16H2,1-2H3/t17-/m1/s1
InChIKeyFLNRTLVNYFPZTA-QGZVFWFLSA-N
XLogP3.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione (CID 155526437) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione is COc1ccc2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)ccc2c1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione?
The InChIKey is FLNRTLVNYFPZTA-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-17-16-26(24(29)18-6-4-3-5-7-18)12-13-27(17)25(30)23(28)21-9-8-20-15-22(31-2)11-10-19(20)14-21/h3-11,14-15,17H,12-13,16H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione has a molecular weight of 416.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione is sourced from PubChem (CID 155526437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).